9-[2-[2-[2-(trifluoromethyl)carbazol-9-yl]ethylamino]ethoxymethyl]purin-6-amine

C23H22F3N7O — CID 134460112

IUPAC9-[2-[2-[2-(trifluoromethyl)carbazol-9-yl]ethylamino]ethoxymethyl]purin-6-amine
SMILESNc1ncnc2c1ncn2COCCNCCn1c2ccccc2c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C23H22F3N7O/c24-23(25,26)15-5-6-17-16-3-1-2-4-18(16)33(19(17)11-15)9-7-28-8-10-34-14-32-13-31-20-21(27)29-12-30-22(20)32/h1-6,11-13,28H,7-10,14H2,(H2,27,29,30)
InChIKeyKHYROSFTCCCVTA-UHFFFAOYSA-N
MW469.47 g/mol
LogP3.80
Rot. Bonds8

About 9-[2-[2-[2-(trifluoromethyl)carbazol-9-yl]ethylamino]ethoxymethyl]purin-6-amine

9-[2-[2-[2-(trifluoromethyl)carbazol-9-yl]ethylamino]ethoxymethyl]purin-6-amine (PubChem CID 134460112) has the molecular formula C23H22F3N7O and a molecular weight of 469.47 g/mol. Its IUPAC name is 9-[2-[2-[2-(trifluoromethyl)carbazol-9-yl]ethylamino]ethoxymethyl]purin-6-amine.

Molecular Properties

Compound Name9-[2-[2-[2-(trifluoromethyl)carbazol-9-yl]ethylamino]ethoxymethyl]purin-6-amine
PubChem CID134460112
Molecular FormulaC23H22F3N7O
Molecular Weight469.47 g/mol
Exact Mass469.18
IUPAC Name9-[2-[2-[2-(trifluoromethyl)carbazol-9-yl]ethylamino]ethoxymethyl]purin-6-amine
SMILESNc1ncnc2c1ncn2COCCNCCn1c2ccccc2c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C23H22F3N7O/c24-23(25,26)15-5-6-17-16-3-1-2-4-18(16)33(19(17)11-15)9-7-28-8-10-34-14-32-13-31-20-21(27)29-12-30-22(20)32/h1-6,11-13,28H,7-10,14H2,(H2,27,29,30)
InChIKeyKHYROSFTCCCVTA-UHFFFAOYSA-N
XLogP3.80
TPSA95.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.47
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[2-[2-[2-(trifluoromethyl)carbazol-9-yl]ethylamino]ethoxymethyl]purin-6-amine?
The IUPAC name of 9-[2-[2-[2-(trifluoromethyl)carbazol-9-yl]ethylamino]ethoxymethyl]purin-6-amine (CID 134460112) is 9-[2-[2-[2-(trifluoromethyl)carbazol-9-yl]ethylamino]ethoxymethyl]purin-6-amine.
What is the SMILES notation for 9-[2-[2-[2-(trifluoromethyl)carbazol-9-yl]ethylamino]ethoxymethyl]purin-6-amine?
The canonical SMILES for 9-[2-[2-[2-(trifluoromethyl)carbazol-9-yl]ethylamino]ethoxymethyl]purin-6-amine is Nc1ncnc2c1ncn2COCCNCCn1c2ccccc2c2ccc(C(F)(F)F)cc21.
What is the InChIKey of 9-[2-[2-[2-(trifluoromethyl)carbazol-9-yl]ethylamino]ethoxymethyl]purin-6-amine?
The InChIKey is KHYROSFTCCCVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N7O/c24-23(25,26)15-5-6-17-16-3-1-2-4-18(16)33(19(17)11-15)9-7-28-8-10-34-14-32-13-31-20-21(27)29-12-30-22(20)32/h1-6,11-13,28H,7-10,14H2,(H2,27,29,30).
What are the key properties of 9-[2-[2-[2-(trifluoromethyl)carbazol-9-yl]ethylamino]ethoxymethyl]purin-6-amine?
9-[2-[2-[2-(trifluoromethyl)carbazol-9-yl]ethylamino]ethoxymethyl]purin-6-amine has a molecular weight of 469.47 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[2-[2-(trifluoromethyl)carbazol-9-yl]ethylamino]ethoxymethyl]purin-6-amine is sourced from PubChem (CID 134460112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).